3-methyl-2,4,5-trinitrofuran

C5H3N3O7 — CID 87333666

IUPAC3-methyl-2,4,5-trinitrofuran
SMILESCc1c([N+](=O)[O-])oc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C5H3N3O7/c1-2-3(6(9)10)5(8(13)14)15-4(2)7(11)12/h1H3
InChIKeyWAUUYYKGDPPDHD-UHFFFAOYSA-N
MW217.09 g/mol
LogP1.31
Rot. Bonds3

About 3-methyl-2,4,5-trinitrofuran

3-methyl-2,4,5-trinitrofuran (PubChem CID 87333666) has the molecular formula C5H3N3O7 and a molecular weight of 217.09 g/mol. Its IUPAC name is 3-methyl-2,4,5-trinitrofuran.

Molecular Properties

Compound Name3-methyl-2,4,5-trinitrofuran
PubChem CID87333666
Molecular FormulaC5H3N3O7
Molecular Weight217.09 g/mol
Exact Mass217.00
IUPAC Name3-methyl-2,4,5-trinitrofuran
SMILESCc1c([N+](=O)[O-])oc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C5H3N3O7/c1-2-3(6(9)10)5(8(13)14)15-4(2)7(11)12/h1H3
InChIKeyWAUUYYKGDPPDHD-UHFFFAOYSA-N
XLogP1.31
TPSA142.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4,5-trinitrofuran?
The IUPAC name of 3-methyl-2,4,5-trinitrofuran (CID 87333666) is 3-methyl-2,4,5-trinitrofuran.
What is the SMILES notation for 3-methyl-2,4,5-trinitrofuran?
The canonical SMILES for 3-methyl-2,4,5-trinitrofuran is Cc1c([N+](=O)[O-])oc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2,4,5-trinitrofuran?
The InChIKey is WAUUYYKGDPPDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O7/c1-2-3(6(9)10)5(8(13)14)15-4(2)7(11)12/h1H3.
What are the key properties of 3-methyl-2,4,5-trinitrofuran?
3-methyl-2,4,5-trinitrofuran has a molecular weight of 217.09 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4,5-trinitrofuran is sourced from PubChem (CID 87333666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).